(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid

C15HBF12O2 — CID 141052407

IUPAC(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid
SMILESOB(Oc1c(F)c(F)c(F)c(F)c1F)C1(F)C(F)=C(F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C15HBF12O2/c17-3-1-2(5(19)7(21)6(3)20)15(28,14(27)4(1)18)16(29)30-13-11(25)9(23)8(22)10(24)12(13)26/h29H
InChIKeyWCYDTCAJVLCKMI-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.82
Rot. Bonds3

About (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid

(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid (PubChem CID 141052407) has the molecular formula C15HBF12O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid.

Molecular Properties

Compound Name(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid
PubChem CID141052407
Molecular FormulaC15HBF12O2
Molecular Weight451.96 g/mol
Exact Mass451.99
IUPAC Name(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid
SMILESOB(Oc1c(F)c(F)c(F)c(F)c1F)C1(F)C(F)=C(F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C15HBF12O2/c17-3-1-2(5(19)7(21)6(3)20)15(28,14(27)4(1)18)16(29)30-13-11(25)9(23)8(22)10(24)12(13)26/h29H
InChIKeyWCYDTCAJVLCKMI-UHFFFAOYSA-N
XLogP4.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]borane
CID 141052288
(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 141052222
(2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane
CID 141052257
CID 175912305
CID 175912305
(2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide
CID 87590882
bis[(1,2,3,4,5,6,7-heptafluoroinden-1-yl)oxy]-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 141052417
(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid
CID 141042425
(2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid
CID 141042479
(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)boronic acid
CID 141039667
3-(dichloromethylidene)-2,2,4,5,6,7-hexafluoroinden-1-one
CID 15517472
1-(2,3-difluorophenyl)-1,2,3,4,5,6,7-heptafluoroindene
CID 173206122
(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxyborane
CID 141052278

Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid?
The IUPAC name of (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid (CID 141052407) is (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid.
What is the SMILES notation for (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid?
The canonical SMILES for (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid is OB(Oc1c(F)c(F)c(F)c(F)c1F)C1(F)C(F)=C(F)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid?
The InChIKey is WCYDTCAJVLCKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15HBF12O2/c17-3-1-2(5(19)7(21)6(3)20)15(28,14(27)4(1)18)16(29)30-13-11(25)9(23)8(22)10(24)12(13)26/h29H.
What are the key properties of (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid?
(1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid has a molecular weight of 451.96 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4,5,6,7-heptafluoroinden-1-yl)-(2,3,4,5,6-pentafluorophenoxy)borinic acid is sourced from PubChem (CID 141052407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).